Information card for entry 2005357

Structure parameters

• Chemical name: 1-(2-chloroethyl)tetrahydro-1H,5H- [1.3.2]diazaphospholo[2.1-b][1.3.2]oxazaphosphorine 9-oxide
• Formula: C7 H14 Cl N2 O2 P
• Calculated formula: C7 H14 Cl N2 O2 P
• SMILES: P12(=O)OCCCN2CCN1CCCl
• Title of publication: The Anhydrous Racemate of the Carcinostatic Agent Cyclophosphamide and the Bicyclic Degradation Product 1-(2-Chloroethyl)tetrahydro-1<i>H</i>,5<i>H</i>-1,3,2-diazaphospholo[2,1-<i>b</i>][1,3,2]oxazaphosphorine 9-Oxide
• Authors of publication: Jones, P. G.; Thönnessen, H.; Fischer, A.; Neda, I.; Schmutzler, R.; Engel, J.; Kutscher, B.; Niemeyer, U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2359 - 2363
• a: 10.58 ± 0.002 Å
• b: 10.021 ± 0.002 Å
• c: 10.779 ± 0.002 Å
• α: 90°
• β: 118.95 ± 0.02°
• γ: 90°
• Cell volume: 1000 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for all reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.0732
• Goodness-of-fit parameter for all reflections: 1.077
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No